ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

C17H15F2NO5S — CID 123180522

IUPACethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OS(=O)(=O)C(C)(F)F)cc2n2ccccc12
InChIInChI=1S/C17H15F2NO5S/c1-3-24-16(21)15-12-8-7-11(25-26(22,23)17(2,18)19)10-14(12)20-9-5-4-6-13(15)20/h4-10H,3H2,1-2H3
InChIKeyBFTHXXCPDDZSAB-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.59
Rot. Bonds5

About ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 123180522) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID123180522
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Nameethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OS(=O)(=O)C(C)(F)F)cc2n2ccccc12
InChIInChI=1S/C17H15F2NO5S/c1-3-24-16(21)15-12-8-7-11(25-26(22,23)17(2,18)19)10-14(12)20-9-5-4-6-13(15)20/h4-10H,3H2,1-2H3
InChIKeyBFTHXXCPDDZSAB-UHFFFAOYSA-N
XLogP3.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (CID 123180522) is ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccc(OS(=O)(=O)C(C)(F)F)cc2n2ccccc12.
What is the InChIKey of ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is BFTHXXCPDDZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c1-3-24-16(21)15-12-8-7-11(25-26(22,23)17(2,18)19)10-14(12)20-9-5-4-6-13(15)20/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoroethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 123180522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).